2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C26H28N2O6S — CID 126355942

IUPAC2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)OCC(C)C)C3=O)cc2)cc1C
InChIInChI=1S/C26H28N2O6S/c1-16(2)14-34-24(30)13-28-25(31)22(35-26(28)32)12-19-6-9-21(10-7-19)33-15-23(29)27-20-8-5-17(3)18(4)11-20/h5-12,16H,13-15H2,1-4H3,(H,27,29)/b22-12-
InChIKeyUDFUDMVQUCWKLG-UUYOSTAYSA-N
MW496.59 g/mol
LogP4.56
Rot. Bonds9

About 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126355942) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126355942
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)OCC(C)C)C3=O)cc2)cc1C
InChIInChI=1S/C26H28N2O6S/c1-16(2)14-34-24(30)13-28-25(31)22(35-26(28)32)12-19-6-9-21(10-7-19)33-15-23(29)27-20-8-5-17(3)18(4)11-20/h5-12,16H,13-15H2,1-4H3,(H,27,29)/b22-12-
InChIKeyUDFUDMVQUCWKLG-UUYOSTAYSA-N
XLogP4.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126364859
2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 7344939
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2912574
2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126358681
N-(4-iodophenyl)-2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126348794
N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2269234
2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 1334832
[(2R)-butan-2-yl] 2-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126219516
N-(4-methoxyphenyl)-2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170526
methyl 2-[(5Z)-5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2174628
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1320701
2-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126377837

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126355942) is 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)OCC(C)C)C3=O)cc2)cc1C.
What is the InChIKey of 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is UDFUDMVQUCWKLG-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-16(2)14-34-24(30)13-28-25(31)22(35-26(28)32)12-19-6-9-21(10-7-19)33-15-23(29)27-20-8-5-17(3)18(4)11-20/h5-12,16H,13-15H2,1-4H3,(H,27,29)/b22-12-.
What are the key properties of 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 496.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126355942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).